7314659
  -OEChem-05102411222D

 31 32  0     0  0  0  0  0  0999 V2000
    2.5593    1.4963    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.3802   -2.2849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6906   -1.4681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5593   -2.7005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1906   -0.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1906    1.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7568   -1.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1906   -0.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7568    0.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6906    0.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6906    0.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7818   -1.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7818    0.5214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6906    1.9960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1906    1.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1906    2.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6906    1.9960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1906    2.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1433    0.7836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0006   -0.2730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3806    0.8009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    1.9960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5006    0.5930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4414   -1.3711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4414    0.1669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8806    3.3990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3106    1.9960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5006    3.3990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1537   -2.8620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2  7  1  0  0  0  0
  2 31  1  0  0  0  0
  3  8  2  0  0  0  0
  4 12  2  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  2  0  0  0  0
  6 15  1  0  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
  9 13  2  0  0  0  0
  9 21  1  0  0  0  0
 10 11  2  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 24  1  0  0  0  0
 15 19  2  0  0  0  0
 15 25  1  0  0  0  0
 16 17  2  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 18 20  2  0  0  0  0
 18 28  1  0  0  0  0
 19 20  1  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7314659

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
532

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB4MAAAEAAAAAAAAAAAAAAAAAAAAAAwAAAABAAAAAABAAAAGgBACAABjASAmAAwAIAAAgCIAqBSAAICAAAgIAAIiAFAAMgIICKAERCAYAAgwAAIiYcAgAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-bromo-2-hydroxy-3-[(E)-3-phenylprop-2-enoyl]cyclohepta-2,4,6-trien-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
5-bromo-2-hydroxy-3-[(E)-1-oxo-3-phenylprop-2-enyl]-1-cyclohepta-2,4,6-trienone

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-bromo-2-hydroxy-3-[(<I>E</I>)-3-phenylprop-2-enoyl]cyclohepta-2,4,6-trien-1-one

> <PUBCHEM_IUPAC_NAME>
5-bromo-2-hydroxy-3-[(E)-3-phenylprop-2-enoyl]cyclohepta-2,4,6-trien-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-bromanyl-2-oxidanyl-3-[(E)-3-phenylprop-2-enoyl]cyclohepta-2,4,6-trien-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-bromo-2-hydroxy-3-[(E)-3-phenylacryloyl]cyclohepta-2,4,6-trien-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H11BrO3/c17-12-7-9-15(19)16(20)13(10-12)14(18)8-6-11-4-2-1-3-5-11/h1-10H,(H,19,20)/b8-6+

> <PUBCHEM_IUPAC_INCHIKEY>
XKZOSKRQFRGZQG-SOFGYWHQSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
329.98916

> <PUBCHEM_MOLECULAR_FORMULA>
C16H11BrO3

> <PUBCHEM_MOLECULAR_WEIGHT>
331.16

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)C=CC(=O)C2=C(C(=O)C=CC(=C2)Br)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)/C=C/C(=O)C2=C(C(=O)C=CC(=C2)Br)O

> <PUBCHEM_CACTVS_TPSA>
54.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
329.98916

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  16  8
13  17  8
14  18  8
15  19  8
16  17  8
18  20  8
19  20  8
5  7  8
5  9  8
6  14  8
6  15  8
7  12  8
9  13  8

$$$$